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4ed3e0c6d0
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Implement trexio_has_group templates
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2022-07-04 11:22:31 +02:00 |
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q-posev
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005f9500d8
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Raise an error for unsafe dim arguments
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2022-06-01 16:38:43 +02:00 |
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0bee7bb8d9
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Moved popcount and trailz in private header
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2022-05-29 11:24:51 +02:00 |
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1034f3818e
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Shift indices of MOs to be 0-based in C and 1-based in Fortran
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2022-05-23 16:00:21 +02:00 |
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760d85612a
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Fix a bug in the to_orbital_list [Python]
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2022-05-19 17:16:20 +02:00 |
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bc89fdebb0
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Move the polymorphism description
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2022-05-18 14:56:46 +02:00 |
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6edb5a39d7
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On some platforms, malloc(0) generates an error. Changed macro to CALLOC(N+1).
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2022-05-06 11:08:09 +02:00 |
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q-posev
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dab4310efa
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Replace error stop with stop for portability
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2022-04-29 15:15:53 +02:00 |
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q-posev
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0ec37e59b5
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Exclude write_determinant_num funcs from the public API
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2022-04-29 14:59:25 +02:00 |
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q-posev
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c1131347a8
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Add get_int64_num function
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2022-04-29 12:15:44 +02:00 |
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30c940e592
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Teach SWIG to process bitfield_t pointers
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2022-04-22 13:39:28 +02:00 |
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32cb2255c4
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Helper functions to convert bit-wise determinants into lists of orbitals
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2022-04-22 13:15:32 +02:00 |
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114cbf3081
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Fix the back_end value if TREXIO_AUTO is used
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2022-04-15 19:17:29 +02:00 |
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d39fe711db
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Check consistency of the determinants in pre_close + add version numbers
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2022-04-15 18:47:32 +02:00 |
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d07cc9793c
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Merge branch 'master' into add-determinants
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2022-04-15 15:32:45 +02:00 |
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c4ccd006ca
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Add I/O for coefficient_size
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2022-04-15 15:20:47 +02:00 |
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2f6366412f
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Add coefficients to front end
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2022-04-14 16:32:35 +02:00 |
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aa14f9e477
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Fix pre_close + handle inconsistent electron_num
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2022-04-14 16:07:48 +02:00 |
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33838546c7
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Merge branch 'master' into add-determinants
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2022-04-13 16:56:31 +02:00 |
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d234694f33
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Add state attrbitute and corresponding functions
+ remove useless try/except statements in the Python API
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2022-04-13 16:38:29 +02:00 |
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cc447a4933
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Fix CMake
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2022-04-13 10:44:58 +02:00 |
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q-posev
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15407b34f6
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Add Python interface
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2022-04-12 19:07:06 +02:00 |
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q-posev
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c4177465bc
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Add safe and Fortran APIs for determinants
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2022-04-12 16:34:42 +02:00 |
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q-posev
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738d8de5ca
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TEXT back end working
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2022-04-12 00:41:57 +02:00 |
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a3f70336d7
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Add calls to HDF5 back end; overwrite determinant_num
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2022-04-11 16:32:23 +02:00 |
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q-posev
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a2fee3164b
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[WIP] text back end
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2022-04-11 09:26:54 +02:00 |
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q-posev
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e5d6104a63
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[WIP] determinants
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2022-04-06 18:26:57 +02:00 |
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e43dde90d9
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If nelec != nup+ndn, rewrite nelec
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2022-03-31 13:55:50 +02:00 |
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15c8e10184
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Added test
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2022-03-31 13:53:57 +02:00 |
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8262b97104
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Merge branch 'walkers' of github.com:TREX-CoE/trexio into walkers
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2022-03-31 13:34:41 +02:00 |
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0e75cb42b5
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Add support for Python with statement
(see PEP 343 for more details)
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2022-03-07 14:12:31 +01:00 |
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999dd2065a
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update documentation of the trexio_open function
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2022-02-04 11:21:56 +01:00 |
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246847b8d5
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Merge branch 'master' into add-auto-backend
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2022-01-25 16:24:34 +01:00 |
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a65b22eebb
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add TREXIO_AUTO back end for READONLY (r) mode
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2022-01-25 14:59:51 +01:00 |
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4e5bb5472a
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remove merge leftovers
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2022-01-25 13:17:49 +01:00 |
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dcdac7dbf9
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add metadata_unsafe attribute to trex.json; write it upon first unsafe trexio_open
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2022-01-25 11:13:32 +01:00 |
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8947f6caa7
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Merge branch 'master' into add-unsafe-open-mode
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2022-01-24 18:25:52 +01:00 |
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f68a59417e
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add overwriting functionality for unsafe mode [TEXT]
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2022-01-24 16:13:27 +01:00 |
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6fe5a1eaa7
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[WIP] add delete_group functions and unsafe trexio_open mode
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2022-01-24 10:10:16 +01:00 |
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Evgeny Posenitskiy
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f3d17da7b8
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Merge branch 'master' into add-inquire-functionality
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2022-01-21 12:33:32 +01:00 |
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734f813544
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remove C-kind integer types for TREXIO_VERSION-s in Fortran
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2022-01-21 12:28:15 +01:00 |
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3e65a74676
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better documentation for trexio_inquire function
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2022-01-21 10:07:36 +01:00 |
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4afd9cf2c1
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Merge branch 'master' into add-inquire-functionality
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2022-01-20 14:32:50 +01:00 |
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23c1601442
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add trexio_info function
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2022-01-20 14:21:54 +01:00 |
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8817a86cf6
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Minor fixes
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2022-01-20 11:13:28 +01:00 |
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7cb1ca8d68
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add missing checks for NULL pointers
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2022-01-20 10:54:22 +01:00 |
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73a8ef1925
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Renamed backend -> back_end for consistency + Better type names, using types in functions.
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2022-01-20 09:58:27 +01:00 |
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0651ef66b6
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Removed erroneous c_double
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2022-01-19 22:03:25 +01:00 |
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81c41c1ffc
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Merge branch 'master' into iso_fortran_env
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2022-01-19 19:45:58 +01:00 |
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78c632f93f
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Merge pull request #74 from TREX-CoE/build_fixes
Build fixes
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2022-01-19 19:33:23 +01:00 |
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